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Molecule
2-(3-Amino-4-Chlorobenzoyl)Benzoic Acid
CAS: 118-04-7 · C14H10ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-04-7
- Molecular Formula
- C14H10ClNO3
- Molecular Mass
- 275.69 g/mol
Identifiers
CAS Registry Number
118-04-7
SMILES
Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl
InChI Key
MQECGSWGDQIHHD-UHFFFAOYSA-N
InChI
InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19)
Names and Synonyms
- 2-(3-Amino-4-Chlorobenzoyl)Benzoic Acid Synonym
- Benzoic acid, 2-(3-amino-4-chlorobenzoyl)- Synonym
- Benzoic acid, o-(3-amino-4-chlorobenzoyl)- Synonym
- 2-(3-Amino-4-chlorobenzoyl)benzoic acid Synonym
- o-(3-Amino-4-chlorobenzoyl)benzoic acid Synonym
- 3′-Amino-4′-chloro-o-benzoylbenzoic acid Synonym
- 4-Chloro-3-aminobenzophenone-2′-carboxylic acid Synonym
- 2-[(3-Amino-4-chlorophenyl)carbonyl]benzoic acid Synonym
- NSC 74496 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.69 g/mol | CAS Common Chemistry |
| 275.69100000000003 g/mol | RDKit | |
| 275.691 g/mol | RDKit | |
| 275.688 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C2=CC=C(Cl)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10ClNO3/c15-11-6-5-8(7-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,16H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=MQECGSWGDQIHHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5-182.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-(3-Amino-4-chlorobenzoyl)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 2.851400000000001 | RDKit |
| 2.8514 | RDKit | |
| Molar Refractivity | 72.69820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 275.69 g/mol. Edit any field — others recompute live.
